ethyl 1-[2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpropanoyl]piperidine-3-carboxylate

C17H25N3O4S — CID 42739418

IUPACethyl 1-[2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpropanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)C(C)Sc2nc(C)cc(=O)n2C)C1
InChIInChI=1S/C17H25N3O4S/c1-5-24-16(23)13-7-6-8-20(10-13)15(22)12(3)25-17-18-11(2)9-14(21)19(17)4/h9,12-13H,5-8,10H2,1-4H3
InChIKeyQSYWTYGGUSYTIK-UHFFFAOYSA-N
MW367.47 g/mol
LogP1.37
Rot. Bonds5

About ethyl 1-[2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpropanoyl]piperidine-3-carboxylate

ethyl 1-[2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpropanoyl]piperidine-3-carboxylate (PubChem CID 42739418) has the molecular formula C17H25N3O4S and a molecular weight of 367.47 g/mol. Its IUPAC name is ethyl 1-[2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpropanoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpropanoyl]piperidine-3-carboxylate
PubChem CID42739418
Molecular FormulaC17H25N3O4S
Molecular Weight367.47 g/mol
Exact Mass367.16
IUPAC Nameethyl 1-[2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpropanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)C(C)Sc2nc(C)cc(=O)n2C)C1
InChIInChI=1S/C17H25N3O4S/c1-5-24-16(23)13-7-6-8-20(10-13)15(22)12(3)25-17-18-11(2)9-14(21)19(17)4/h9,12-13H,5-8,10H2,1-4H3
InChIKeyQSYWTYGGUSYTIK-UHFFFAOYSA-N
XLogP1.37
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-3-carboxylate
CID 4875134
ethyl 1-(2-(5-oxo-3,5-dihydro-2H-thiazolo[3,2-a]pyrimidin-3-yl)acetyl)piperidine-3-carboxylate
CID 16867722
Ethyl 1-(7-methyl-6-oxo-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-3-carbonyl)piperidine-3-carboxylate
CID 71802263
ethyl 1-[2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetyl]piperidine-3-carboxylate
CID 146025458
Ethyl 1-({2,7-dimethyl-5-oxo-5H-[1,3]thiazolo[3,2-A]pyrimidin-6-YL}sulfonyl)piperidine-3-carboxylate
CID 20901105
Ethyl 1-[2-(7-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]piperidine-3-carboxylate
CID 44044801
Ethyl 1-(7-ethyl-8-methyl-6-oxo-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-3-carbonyl)piperidine-3-carboxylate
CID 71802356
ethyl (3S)-1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-1-ium-3-carboxylate
CID 2518929
ethyl (3S)-1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-3-carboxylate
CID 2518930
ethyl (3R)-1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-1-ium-3-carboxylate
CID 2518932
ethyl (3R)-1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-3-carboxylate
CID 2518933
Ethyl 1-(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)piperidine-3-carboxylate
CID 3442391

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpropanoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpropanoyl]piperidine-3-carboxylate (CID 42739418) is ethyl 1-[2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpropanoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpropanoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpropanoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)C(C)Sc2nc(C)cc(=O)n2C)C1.
What is the InChIKey of ethyl 1-[2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpropanoyl]piperidine-3-carboxylate?
The InChIKey is QSYWTYGGUSYTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4S/c1-5-24-16(23)13-7-6-8-20(10-13)15(22)12(3)25-17-18-11(2)9-14(21)19(17)4/h9,12-13H,5-8,10H2,1-4H3.
What are the key properties of ethyl 1-[2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpropanoyl]piperidine-3-carboxylate?
ethyl 1-[2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpropanoyl]piperidine-3-carboxylate has a molecular weight of 367.47 g/mol, XLogP of 1.37, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpropanoyl]piperidine-3-carboxylate is sourced from PubChem (CID 42739418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).